SAMBA-ilum 1.0.0.543__tar.gz → 1.0.0.544__tar.gz

{samba_ilum-1.0.0.543 → samba_ilum-1.0.0.544}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.543
+Version: 1.0.0.544
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.543 → samba_ilum-1.0.0.544}/SAMBA_ilum.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: SAMBA_ilum
-Version: 1.0.0.543
+Version: 1.0.0.544
 Summary: ...
 Author: Augusto de Lelis Araujo
 Author-email: augusto-lelis@outlook.com

{samba_ilum-1.0.0.543 → samba_ilum-1.0.0.544}/samba_ilum/__main__.py

@@ -16,7 +16,7 @@ dir_samba = os.path.dirname(os.path.realpath(__file__))
 print(f'{dir_samba}')
 #--------------------
 
-version = '1.0.0.543'
+version = '1.0.0.544'
 
 print(" ")
 print("=============================================================")
@@ -59,13 +59,6 @@ except Exception as e:
     print(" ")
 
 
-#=============================================================
-# Fixing the coordinates of POSCAR files in direct form ======
-#=============================================================
-# exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
-#=============================================================
-
-
 # ------------------------------------------------------------------------------
 # Checking if the "run.input" file exists --------------------------------------
 # ------------------------------------------------------------------------------
@@ -132,12 +125,17 @@ if (tarefa == 1):
    separacao2 = separation_2
 
 
-   #======================================================
-   # Checking the structure of POSCAR files, regarding the 
-   # rotation angle in relation to the z-axis ============
-   #======================================================
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = dir_poscar 
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
+   # Checking the structure of POSCAR files, regarding the ======
+   # rotation angle in relation to the z-axis ===================
+   #=============================================================
    exec(open(dir_codes + '/cell_check.py').read())
-   #======================================================
+   #=============================================================
 
 
    if (loop_ht == 1):
@@ -290,8 +288,15 @@ if (tarefa == 2):
            if (type[j] == 'com_SO'):  rot = '.SO' 
            if (tasks[i] != 'a-scan' and tasks[i] != 'z-scan' and tasks[i] != 'xy-scan' and tasks[i] != 'xyz-scan' and tasks[i] != 'relax'):  task.append(tasks[i] + rot)
    #--------------------------------------------------------------------------------------------------------------------------------------------------------------------
+
+   #=============================================================
+   # Fixing the coordinates of POSCAR files in direct form ======
+   #=============================================================
+   dir_files_in = 'Structures'
+   exec(open(dir_codes + '/poscar_fix_direct_coord.py').read())
+   #=============================================================
    exec(open(dir_codes + '/make_files.py').read())
-   #----------------------------------------------
+   #=============================================================
 
 
 if (tarefa == 3):  shutil.copytree(dir_codes + '/INPUTS', dir_files + '/WorkFlow_INPUTS')

{samba_ilum-1.0.0.543 → samba_ilum-1.0.0.544}/samba_ilum/src/poscar_fix_direct_coord.py

@@ -8,9 +8,9 @@ import sys
 import os
 
 
-#----------------------------------------------------------------------------
-# Function to delete hidden files -------------------------------------------
-#----------------------------------------------------------------------------
+#------------------------------------------------------
+# Function to delete hidden files ---------------------
+#------------------------------------------------------
 def delete_hidden_files(target_directory):
     search_files = os.path.join(target_directory, '.*')
     for item in glob.glob(search_files):
@@ -19,10 +19,10 @@ def delete_hidden_files(target_directory):
         except OSError: pass
 
 
-#----------------------------------------------------
-# Listing files inside the "dir_poscar" directory ---
-#----------------------------------------------------
-poscar_dir_path = os.path.join(dir_files, dir_poscar)
+#------------------------------------------------------
+# Listing files inside the "dir_files_in" directory ---
+#------------------------------------------------------
+poscar_dir_path = os.path.join(dir_files, dir_files_in)
 #-----------------------------------
 delete_hidden_files(poscar_dir_path)
 files0 = [name for name in os.listdir(poscar_dir_path) if os.path.isfile(os.path.join(poscar_dir_path, name))]

{samba_ilum-1.0.0.543 → samba_ilum-1.0.0.544}/setup.py

@@ -6,7 +6,7 @@ import json
 
 setup(
     name = "SAMBA_ilum",
-    version = "1.0.0.543",
+    version = "1.0.0.544",
     entry_points={'console_scripts': ['samba_ilum = samba_ilum:main']},
     description = "...",
     author = "Augusto de Lelis Araujo",